ethyl 1-[(2,3-dimethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 373063
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)Nc1c(c(ccc1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C26H34N2O3/c1-4-31-24(29)26(15-9-13-22-11-6-5-7-12-22)16-18-28(19-17-26)25(30)27-23-14-8-10-20(2)21(23)3/h5-8,10-12,14H,4,9,13,15-19H2,1-3H3,(H,27,30)
• InChIKey: KMCQQQYDDWSLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2,3-dimethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2,3-dimethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2,3-dimethylphenyl)amino]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 里宾斯基五规则: false
• Acid pKa: 13.615092
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.9509425
• LogD (pH = 7.4): 5.950942
• Log P: 5.9509425
• 摩尔折射率: 125.7721 cm^3
• 极化性: 47.84458 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6